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new neigh_modify exclude option, other SNAP changes

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This commit is contained in:
Steve Plimpton
2017-03-07 09:31:12 -07:00
parent 49e83b4348
commit efaa4c6710
32 changed files with 108 additions and 44 deletions
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14
src/npair.cpp
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@ -86,6 +86,7 @@ void NPair::copy_neighbor_info()
nex_mol = neighbor->nex_mol;
ex_mol_group = neighbor->ex_mol_group;
ex_mol_bit = neighbor->ex_mol_bit;
ex_mol_intra = neighbor->ex_mol_intra;
// special info
@ -180,8 +181,17 @@ int NPair::exclusion(int i, int j, int itype, int jtype,
if (nex_mol) {
for (m = 0; m < nex_mol; m++)
if (mask[i] & ex_mol_bit[m] && mask[j] & ex_mol_bit[m] &&
molecule[i] == molecule[j]) return 1;
// intra-chain: exclude i-j pair if in same molecule
// inter-chain: exclude i-j pair if in different molecules
if (ex_mol_intra[m]) {
if (mask[i] & ex_mol_bit[m] && mask[j] & ex_mol_bit[m] &&
molecule[i] == molecule[j]) return 1;
} else {
if (mask[i] & ex_mol_bit[m] && mask[j] & ex_mol_bit[m] &&
molecule[i] != molecule[j]) return 1;
}
}
return 0;